tert-butyl N-[(5S)-6-[(1-amino-1-oxo-3-phenylpropan-2-yl)amino]-5-[[(2S)-2-[[(2R)-5-(diaminomethylideneamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]-6-oxohexyl]carbamate

C42H65N9O9 — CID 134251966

About tert-butyl N-[(5S)-6-[(1-amino-1-oxo-3-phenylpropan-2-yl)amino]-5-[[(2S)-2-[[(2R)-5-(diaminomethylideneamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]-6-oxohexyl]carbamate

tert-butyl N-[(5S)-6-[(1-amino-1-oxo-3-phenylpropan-2-yl)amino]-5-[[(2S)-2-[[(2R)-5-(diaminomethylideneamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]-6-oxohexyl]carbamate (PubChem CID 134251966) has the molecular formula C42H65N9O9 and a molecular weight of 840.04 g/mol. Its IUPAC name is tert-butyl N-[(5S)-6-[(1-amino-1-oxo-3-phenylpropan-2-yl)amino]-5-[[(2S)-2-[[(2R)-5-(diaminomethylideneamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]-6-oxohexyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(5S)-6-[(1-amino-1-oxo-3-phenylpropan-2-yl)amino]-5-[[(2S)-2-[[(2R)-5-(diaminomethylideneamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]-6-oxohexyl]carbamate
• PubChem CID: 134251966
• Molecular Formula: C42H65N9O9
• Molecular Weight: 840.04 g/mol
• Exact Mass: 839.49
• IUPAC Name: tert-butyl N-[(5S)-6-[(1-amino-1-oxo-3-phenylpropan-2-yl)amino]-5-[[(2S)-2-[[(2R)-5-(diaminomethylideneamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]-6-oxohexyl]carbamate
• SMILES: Cc1cc(O)cc(C)c1C[C@H](NC(=O)[C@@H](CCCN=C(N)N)NC(=O)OC(C)(C)C)C(=O)N[C@@H](CCCCNC(=O)OC(C)(C)C)C(=O)NC(Cc1ccccc1)C(N)=O
• InChI: InChI=1S/C42H65N9O9/c1-25-21-28(52)22-26(2)29(25)24-33(50-36(55)31(18-14-20-46-38(44)45)51-40(58)60-42(6,7)8)37(56)48-30(17-12-13-19-47-39(57)59-41(3,4)5)35(54)49-32(34(43)53)23-27-15-10-9-11-16-27/h9-11,15-16,21-22,30-33,52H,12-14,17-20,23-24H2,1-8H3,(H2,43,53)(H,47,57)(H,48,56)(H,49,54)(H,50,55)(H,51,58)(H4,44,45,46)/t30-,31+,32?,33-/m0/s1
• InChIKey: PRISUHRKTHXOLX-KHDKDNTOSA-N
• XLogP: 2.38
• TPSA: 291.68 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 10
• Rotatable Bonds: 21
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	840.04
LogP ≤ 5	2.38
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(5S)-6-[(1-amino-1-oxo-3-phenylpropan-2-yl)amino]-5-[[(2S)-2-[[(2R)-5-(diaminomethylideneamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]-6-oxohexyl]carbamate?

The IUPAC name of tert-butyl N-[(5S)-6-[(1-amino-1-oxo-3-phenylpropan-2-yl)amino]-5-[[(2S)-2-[[(2R)-5-(diaminomethylideneamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]-6-oxohexyl]carbamate (CID 134251966) is tert-butyl N-[(5S)-6-[(1-amino-1-oxo-3-phenylpropan-2-yl)amino]-5-[[(2S)-2-[[(2R)-5-(diaminomethylideneamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]-6-oxohexyl]carbamate.

What is the SMILES notation for tert-butyl N-[(5S)-6-[(1-amino-1-oxo-3-phenylpropan-2-yl)amino]-5-[[(2S)-2-[[(2R)-5-(diaminomethylideneamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]-6-oxohexyl]carbamate?

The canonical SMILES for tert-butyl N-[(5S)-6-[(1-amino-1-oxo-3-phenylpropan-2-yl)amino]-5-[[(2S)-2-[[(2R)-5-(diaminomethylideneamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]-6-oxohexyl]carbamate is Cc1cc(O)cc(C)c1C[C@H](NC(=O)[C@@H](CCCN=C(N)N)NC(=O)OC(C)(C)C)C(=O)N[C@@H](CCCCNC(=O)OC(C)(C)C)C(=O)NC(Cc1ccccc1)C(N)=O.

What is the InChIKey of tert-butyl N-[(5S)-6-[(1-amino-1-oxo-3-phenylpropan-2-yl)amino]-5-[[(2S)-2-[[(2R)-5-(diaminomethylideneamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]-6-oxohexyl]carbamate?

The InChIKey is PRISUHRKTHXOLX-KHDKDNTOSA-N. The full InChI is InChI=1S/C42H65N9O9/c1-25-21-28(52)22-26(2)29(25)24-33(50-36(55)31(18-14-20-46-38(44)45)51-40(58)60-42(6,7)8)37(56)48-30(17-12-13-19-47-39(57)59-41(3,4)5)35(54)49-32(34(43)53)23-27-15-10-9-11-16-27/h9-11,15-16,21-22,30-33,52H,12-14,17-20,23-24H2,1-8H3,(H2,43,53)(H,47,57)(H,48,56)(H,49,54)(H,50,55)(H,51,58)(H4,44,45,46)/t30-,31+,32?,33-/m0/s1.

What are the key properties of tert-butyl N-[(5S)-6-[(1-amino-1-oxo-3-phenylpropan-2-yl)amino]-5-[[(2S)-2-[[(2R)-5-(diaminomethylideneamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]-6-oxohexyl]carbamate?

tert-butyl N-[(5S)-6-[(1-amino-1-oxo-3-phenylpropan-2-yl)amino]-5-[[(2S)-2-[[(2R)-5-(diaminomethylideneamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]-6-oxohexyl]carbamate has a molecular weight of 840.04 g/mol, XLogP of 2.38, 21 rotatable bonds, 9 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(5S)-6-[(1-amino-1-oxo-3-phenylpropan-2-yl)amino]-5-[[(2S)-2-[[(2R)-5-(diaminomethylideneamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]-6-oxohexyl]carbamate is sourced from PubChem (CID 134251966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).